1-[2,6-di(propan-2-yl)phenyl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C46H42F3IrN3OSi-2 — CID 156659744

IUPAC1-[2,6-di(propan-2-yl)phenyl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(C(F)(F)F)ccc23)nc2ccccc21.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C32H26F3N2O.C14H16NSi.Ir/c1-18(2)21-9-7-10-22(19(3)4)29(21)37-27-14-6-5-13-26(27)36-31(37)25-12-8-11-24-23-16-15-20(32(33,34)35)17-28(23)38-30(24)25;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-11,13-19H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyFTVIZPJGDJJMFD-UHFFFAOYSA-N
MW930.16 g/mol
LogP12.75
Rot. Bonds6

About 1-[2,6-di(propan-2-yl)phenyl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

1-[2,6-di(propan-2-yl)phenyl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 156659744) has the molecular formula C46H42F3IrN3OSi-2 and a molecular weight of 930.16 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
PubChem CID156659744
Molecular FormulaC46H42F3IrN3OSi-2
Molecular Weight930.16 g/mol
Exact Mass930.27
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(C(F)(F)F)ccc23)nc2ccccc21.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C32H26F3N2O.C14H16NSi.Ir/c1-18(2)21-9-7-10-22(19(3)4)29(21)37-27-14-6-5-13-26(27)36-31(37)25-12-8-11-24-23-16-15-20(32(33,34)35)17-28(23)38-30(24)25;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-11,13-19H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyFTVIZPJGDJJMFD-UHFFFAOYSA-N
XLogP12.75
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.16
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-Dibenzofuran-4-ylimidazo[1,2-a]pyridine
CID 46942625
5-[[4-(1-Benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine
CID 59130543
7-(8-carbazol-9-yldibenzofuran-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-[4-(2-methylbutoxy)phenyl]pent-3-en-2-one;iridium
CID 59358466
8-Butyl-14-[2-ethyl-2-[2-[4-methyl-2-propyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-yl]pyridin-1-ium-1-yl]cyclopropylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 123792516
1-(2-Dibenzofuran-4-yl-6-propan-2-ylphenyl)-2-(4-fluorophenyl)imidazole
CID 144582835
N-fluoro-N-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]dibenzofuran-3-yl]propan-2-yl]-2-pyrazol-1-ylaniline
CID 144623778
2-(1,7-Difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium
CID 146764655
2-(7-Fluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium
CID 147054538
2-(7,9-Difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 147061718
2-(1,7-Difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium
CID 147101258
2-(7,9-Difluoro-3-methyldibenzofuran-2-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium
CID 147196961
2-(1,7-Difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium
CID 147400902

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 156659744) is 1-[2,6-di(propan-2-yl)phenyl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(C(F)(F)F)ccc23)nc2ccccc21.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The InChIKey is FTVIZPJGDJJMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N2O.C14H16NSi.Ir/c1-18(2)21-9-7-10-22(19(3)4)29(21)37-27-14-6-5-13-26(27)36-31(37)25-12-8-11-24-23-16-15-20(32(33,34)35)17-28(23)38-30(24)25;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-11,13-19H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
1-[2,6-di(propan-2-yl)phenyl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 930.16 g/mol, XLogP of 12.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 156659744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).